相关论文: Intermixing in Cu/Co: molecular dynamics simulatio…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
The complex interactions existing between turbulence and mixing in a bluff-body stabilised flame configuration is investigated by means of a wavelet cross-correlation analysis on Large Eddy Simulations. The combined approach allows to…
In this work, a multiscale approach based on phase field was developed to simulate the microstructure's evolution under irradiation in binary systems, from atomic to microstructural scale. For that purpose, an efficient numerical scheme was…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al,…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…
We show that molecular aggregation can strongly influence the nonradiative decay (NRD) lifetime of an electronic excitation. As a demonstrative example, we consider a transition-dipole-dipole-interacting dimer whose monomers have harmonic…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
Many-body correlations characterizing the Constrained Molecular Dynamics (CoMD)are analyzed in the case of finite and zero range effective microscopic interactions. The study begins by analyzing the case of infinite nuclear matter at zero…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
Stacking monolayers of transition metal dichalcogenides (TMDs) has led to the discovery of a plethora of new exotic phenomena, resulting from moir\'e pattern formation. Due to the atomic thickness and high surface-to-volume ratio of…
Ultrafast spin dynamics on femto- to picosecond timescales is simulated within a density-operator approach for a Co/Cu bilayer. The electronic structure is represented in a tight-binding form; during the evolution of the density operator,…